[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C53H96O10 — CID 134766864

About [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134766864) has the molecular formula C53H96O10 and a molecular weight of 893.34 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134766864
• Molecular Formula: C53H96O10
• Molecular Weight: 893.34 g/mol
• Exact Mass: 892.70
• IUPAC Name: [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C53H96O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h26,28,30,32-33,35,46-47,50-54,57-59H,3-25,27,29,31,34,36-45H2,1-2H3/b28-26+,32-30+,35-33+/t46-,47-,50+,51?,52?,53-/m0/s1
• InChIKey: SJPUWTGNXOQUIM-GFXMSHEGSA-N
• XLogP: 12.23
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.34
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134766864) is [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCC/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is SJPUWTGNXOQUIM-GFXMSHEGSA-N. The full InChI is InChI=1S/C53H96O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h26,28,30,32-33,35,46-47,50-54,57-59H,3-25,27,29,31,34,36-45H2,1-2H3/b28-26+,32-30+,35-33+/t46-,47-,50+,51?,52?,53-/m0/s1.

What are the key properties of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 893.34 g/mol, XLogP of 12.23, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134766864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).